CID 118053065

Tert-butyl 2-{2,4-dichloro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetate

Structural Information

Molecular Formula
C12H13Cl2N3O2
SMILES
CC(C)(C)OC(=O)CN1C=CC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(13)15-11(14)16-10(7)17/h4-5H,6H2,1-3H3
InChIKey
RBFZRZXDDYDFKL-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

301.03848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04576 164.0
[M+Na]+ 324.02770 178.3
[M+NH4]+ 319.07230 170.8
[M+K]+ 340.00164 173.7
[M-H]- 300.03120 163.2
[M+Na-2H]- 322.01315 168.9
[M]+ 301.03793 166.3
[M]- 301.03903 166.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe